Direct Gas-Phase Epoxidation of Propylene To Propylene Oxide Through Radical Reactions: a Theoretical Study
| dc.contributor.author | Kizilkaya, Ali Can | |
| dc.contributor.author | Fellah, Mehmet Ferdi | |
| dc.contributor.author | Onal, Isik | |
| dc.date.accessioned | 2025-05-10T16:49:17Z | |
| dc.date.available | 2025-05-10T16:49:17Z | |
| dc.date.issued | 2010 | |
| dc.description | Fellah, Mehmet Ferdi/0000-0001-6314-3365; Kizilkaya, Ali Can/0000-0003-0623-648X | en_US |
| dc.description.abstract | The gas-phase radical chain reactions which utilize O-2 as the oxidant to produce propylene oxide (PO) are investigated through theoretical calculations. The transition states and energy profiles were obtained for each path. The rate constants were also calculated. The energetics for the competing pathways indicate that PO can be formed selectively due to its relatively low activation barrier (9.3 kcal/mol) which is in a good agreement with the experimental value (11 kcal/mol) of gas-phase propylene epoxidation. The formation of the acrolein and combustion products have relatively high activation barriers and are not favored. These results also support the recent experimental findings. (C) 2010 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Scientific and Technical Research Council of Turkey (TUBITAK ) [108T378] | en_US |
| dc.description.sponsorship | We would like to thank the Scientific and Technical Research Council of Turkey (TUBITAK Project No. 108T378) for financial support. | en_US |
| dc.identifier.doi | 10.1016/j.cplett.2010.01.036 | |
| dc.identifier.issn | 0009-2614 | |
| dc.identifier.issn | 1873-4448 | |
| dc.identifier.scopus | 2-s2.0-76449088527 | |
| dc.identifier.uri | https://doi.org/10.1016/j.cplett.2010.01.036 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/1799 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.title | Direct Gas-Phase Epoxidation of Propylene To Propylene Oxide Through Radical Reactions: a Theoretical Study | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication | |
| gdc.author.id | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | |
| gdc.author.id | Kizilkaya, Ali Can/0000-0003-0623-648X | |
| gdc.author.scopusid | 35620523700 | |
| gdc.author.scopusid | 22978916900 | |
| gdc.author.scopusid | 6602188204 | |
| gdc.author.wosid | Onal, Isik/Aag-6246-2019 | |
| gdc.author.wosid | Kizilkaya, Ali/Aak-9132-2020 | |
| gdc.author.wosid | Fellah, Mehmet/Aak-4423-2021 | |
| gdc.coar.access | metadata only access | |
| gdc.coar.type | text::journal::journal article | |
| gdc.description.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| gdc.description.departmenttemp | [Kizilkaya, Ali Can; Fellah, Mehmet Ferdi; Onal, Isik] Middle E Tech Univ, Dept Chem Engn, TR-06531 Ankara, Turkey; [Fellah, Mehmet Ferdi] Yuzuncu Yil Univ, Dept Chem Engn, TR-65080 Van, Turkey | en_US |
| gdc.description.endpage | 189 | en_US |
| gdc.description.issue | 4-6 | en_US |
| gdc.description.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| gdc.description.scopusquality | Q2 | |
| gdc.description.startpage | 183 | en_US |
| gdc.description.volume | 487 | en_US |
| gdc.description.woscitationindex | Science Citation Index Expanded | |
| gdc.description.wosquality | Q2 | |
| gdc.identifier.wos | WOS:000274587900005 | |
| gdc.index.type | WoS | |
| gdc.index.type | Scopus |